.Version 9.11.2 of ABINIT .(MPI version, prepared for a x86_64_linux_gnu9.3 computer) .Copyright (C) 1998-2024 ABINIT group . ABINIT comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . Please read https://docs.abinit.org/theory/acknowledgments for suggested acknowledgments of the ABINIT effort. For more information, see https://www.abinit.org . .Starting date : Sat 15 Jul 2023. - ( at 12h06 ) - input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/TestBot_MPI1/v7_t64/t64.abi - output file -> t64.abo - root for input files -> t64i - root for output files -> t64o - inpspheads : Reading pseudopotential header in XML form from - /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Al.GGA_PBE-Atompaw3.1-paw.xml DATASET 1 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8 lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001 natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 1 occopt = 4 xclevel = 2 - mband = 4 mffmem = 1 mkmem = 2 mpw = 171 nfft = 4096 nkpt = 2 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 20 nfftf = 8000 ================================================================================ P This job should need less than 4.353 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.023 Mbytes ; DEN or POT disk file : 0.063 Mbytes. ================================================================================ DATASET 2 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8 lnmax = 4 mgfft = 12 mpssoang = 2 mqgrid = 3001 natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 1 occopt = 4 xclevel = 2 - mband = 4 mffmem = 1 mkmem = 2 mpw = 171 nfft = 1728 nkpt = 2 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 15 nfftf = 3375 ================================================================================ P This job should need less than 2.822 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.023 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 3 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 3. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8 lnmax = 4 mgfft = 15 mpssoang = 2 mqgrid = 3001 natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 1 occopt = 4 xclevel = 2 - mband = 4 mffmem = 1 mkmem = 2 mpw = 171 nfft = 3375 nkpt = 2 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 18 nfftf = 5832 ================================================================================ P This job should need less than 3.925 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.023 Mbytes ; DEN or POT disk file : 0.046 Mbytes. ================================================================================ DATASET 4 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 4. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8 lnmax = 4 mgfft = 15 mpssoang = 2 mqgrid = 3001 natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 1 occopt = 4 xclevel = 2 - mband = 4 mffmem = 1 mkmem = 2 mpw = 171 nfft = 3375 nkpt = 2 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 18 nfftf = 5832 ================================================================================ P This job should need less than 3.713 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.023 Mbytes ; DEN or POT disk file : 0.046 Mbytes. ================================================================================ DATASET 5 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 5. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8 lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001 natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 1 occopt = 4 xclevel = 2 - mband = 4 mffmem = 1 mkmem = 2 mpw = 171 nfft = 4096 nkpt = 2 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 20 nfftf = 8000 ================================================================================ P This job should need less than 4.353 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.023 Mbytes ; DEN or POT disk file : 0.063 Mbytes. ================================================================================ DATASET 6 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 6. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8 lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001 natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 1 occopt = 4 xclevel = 2 - mband = 4 mffmem = 1 mkmem = 2 mpw = 171 nfft = 4096 nkpt = 2 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 20 nfftf = 8000 ================================================================================ P This job should need less than 5.810 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.023 Mbytes ; DEN or POT disk file : 0.063 Mbytes. ================================================================================ DATASET 7 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 7. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8 lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001 natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 1 occopt = 4 xclevel = 2 - mband = 4 mffmem = 1 mkmem = 2 mpw = 171 nfft = 4096 nkpt = 2 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 20 nfftf = 8000 ================================================================================ P This job should need less than 5.810 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.023 Mbytes ; DEN or POT disk file : 0.063 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 10 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- accuracy1 0 accuracy2 1 accuracy3 2 accuracy4 3 accuracy5 4 accuracy6 5 accuracy7 6 acell 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 Bohr amu 2.69815390E+01 boxcutmin1 2.00000000E+00 boxcutmin2 1.50000000E+00 boxcutmin3 1.80000000E+00 boxcutmin4 1.80000000E+00 boxcutmin5 2.00000000E+00 boxcutmin6 2.00000000E+00 boxcutmin7 2.00000000E+00 bxctmindg1 2.00000000E+00 bxctmindg2 1.50000000E+00 bxctmindg3 1.80000000E+00 bxctmindg4 1.80000000E+00 bxctmindg5 2.00000000E+00 bxctmindg6 2.00000000E+00 bxctmindg7 2.00000000E+00 ecut 1.00000000E+01 Hartree enunit 2 - fftalg 312 ixc 11 jdtset 1 2 3 4 5 6 7 kpt 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 kptnrm 4.00000000E+00 kptopt 0 P mkmem 2 natom 1 nband 4 ndtset 7 ngfft1 16 16 16 ngfft2 12 12 12 ngfft3 15 15 15 ngfft4 15 15 15 ngfft5 16 16 16 ngfft6 16 16 16 ngfft7 16 16 16 ngfftdg1 20 20 20 ngfftdg2 15 15 15 ngfftdg3 18 18 18 ngfftdg4 18 18 18 ngfftdg5 20 20 20 ngfftdg6 20 20 20 ngfftdg7 20 20 20 nkpt 2 npulayit1 7 npulayit2 4 npulayit3 7 npulayit4 7 npulayit5 7 npulayit6 15 npulayit7 15 nstep1 30 nstep2 30 nstep3 30 nstep4 30 nstep5 30 nstep6 50 nstep7 50 nsym 24 ntypat 1 occ 2.000000 1.000000 0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 occopt 4 optforces1 2 optforces2 1 optforces3 1 optforces4 2 optforces5 2 optforces6 2 optforces7 2 pawecutdg 1.50000000E+01 Hartree pawmixdg1 0 pawmixdg2 0 pawmixdg3 0 pawmixdg4 0 pawmixdg5 0 pawmixdg6 1 pawmixdg7 1 pawnhatxc1 1 pawnhatxc2 0 pawnhatxc3 1 pawnhatxc4 1 pawnhatxc5 1 pawnhatxc6 1 pawnhatxc7 1 pawovlp1 5.0000000000E+00 pawovlp2 1.0000000000E+01 pawovlp3 7.0000000000E+00 pawovlp4 7.0000000000E+00 pawovlp5 5.0000000000E+00 pawovlp6 5.0000000000E+00 pawovlp7 5.0000000000E+00 pawxcdev1 1 pawxcdev2 1 pawxcdev3 1 pawxcdev4 1 pawxcdev5 1 pawxcdev6 2 pawxcdev7 2 prtden1 1 prtden2 0 prtden3 0 prtden4 1 prtden5 1 prtden6 1 prtden7 1 prteig1 1 prteig2 0 prteig3 0 prteig4 1 prteig5 1 prteig6 1 prteig7 1 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 spgroup 216 symrel 1 0 0 0 1 0 0 0 1 0 1 -1 1 0 -1 0 0 -1 -1 0 0 -1 0 1 -1 1 0 0 -1 1 0 -1 0 1 -1 0 -1 0 1 -1 0 0 -1 1 0 0 -1 0 0 -1 1 1 -1 0 0 -1 1 1 -1 0 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0 1 0 -1 0 1 -1 0 0 -1 1 -1 0 0 -1 0 0 -1 1 -1 0 0 -1 1 0 -1 0 1 0 1 0 1 0 0 0 0 1 0 0 1 0 1 0 1 0 0 1 0 0 0 0 1 0 1 0 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0 -1 0 1 -1 1 0 -1 0 0 0 0 -1 0 1 -1 1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 -1 0 0 -1 1 0 -1 0 0 -1 0 1 -1 0 0 -1 1 -1 1 0 -1 0 0 -1 0 1 tolmxf1 5.00000000E-05 tolmxf2 1.00000000E-03 tolmxf3 5.00000000E-04 tolmxf4 1.00000000E-04 tolmxf5 5.00000000E-05 tolmxf6 1.00000000E-06 tolmxf7 1.00000000E-06 tolvrs1 0.00000000E+00 tolvrs2 1.00000000E-03 tolvrs3 1.00000000E-05 tolvrs4 1.00000000E-07 tolvrs5 1.00000000E-09 tolvrs6 1.00000000E-10 tolvrs7 1.00000000E-12 tolwfr1 1.00000000E-16 tolwfr2 0.00000000E+00 tolwfr3 0.00000000E+00 tolwfr4 0.00000000E+00 tolwfr5 0.00000000E+00 tolwfr6 0.00000000E+00 tolwfr7 0.00000000E+00 tsmear 5.00000000E-02 Hartree typat 1 useylm 1 wtk 0.25000 0.75000 znucl 13.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 1. chkinp: Checking input parameters for consistency, jdtset= 2. chkinp: Checking input parameters for consistency, jdtset= 3. chkinp: Checking input parameters for consistency, jdtset= 4. chkinp: Checking input parameters for consistency, jdtset= 5. chkinp: Checking input parameters for consistency, jdtset= 6. chkinp: Checking input parameters for consistency, jdtset= 7. ================================================================================ == DATASET 1 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1, } dimensions: {natom: 1, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 171, } cutoff_energies: {ecut: 10.0, pawecutdg: 15.0, } electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 5.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: GGA: Perdew-Burke-Ernzerhof functional - ixc=11 Citation for XC functional: J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789 R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789 R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789 Unit cell volume ucvol= 1.0974400E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 10.000 => boxcut(ratio)= 2.09149 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20 ecut(hartree)= 15.000 => boxcut(ratio)= 2.13462 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Al.GGA_PBE-Atompaw3.1-paw.xml - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Al.GGA_PBE-Atompaw3.1-paw.xml - pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Al.GGA_PBE-Atompaw3.1-paw.xml Pseudopotential format is: paw10 basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1 Spheres core radius: rc_sph= 1.90363307 5 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1386 , AA= 0.46377E-03 BB= 0.60291E-02 - mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1381 , AA= 0.46377E-03 BB= 0.60291E-02 - mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1530 , AA= 0.46377E-03 BB= 0.60291E-02 - mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1656 , AA= 0.46377E-03 BB= 0.60291E-02 - mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size=1777 , AA= 0.46377E-03 BB= 0.60291E-02 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = 1.60786206 mmax= 1386 Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 2 Radial grid used for (t)core density is grid 3 Radial grid used for Vloc is grid 4 Radial grid used for pseudo valence density is grid 5 Compensation charge density is not taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed -1.09563900E+01 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 168.750 168.704 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 17, nstep: 30, nline: 4, wfoptalg: 10, } tolerances: {tolwfr: 1.00E-16, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -2.0988702076414 -2.099E+00 2.811E-02 9.107E-02 ETOT 2 -2.1040146641895 -5.144E-03 1.181E-06 1.383E-02 ETOT 3 -2.1038971322131 1.175E-04 8.097E-08 3.626E-04 ETOT 4 -2.1038902589562 6.873E-06 3.812E-09 6.961E-06 ETOT 5 -2.1038901589097 1.000E-07 7.142E-11 9.710E-09 ETOT 6 -2.1038901583820 5.277E-10 4.703E-13 2.830E-10 ETOT 7 -2.1038901583665 1.549E-11 4.507E-15 7.974E-12 ETOT 8 -2.1038901583628 3.675E-12 3.382E-16 1.149E-13 ETOT 9 -2.1038901583627 1.230E-13 3.884E-17 4.662E-15 At SCF step 9 max residual= 3.88E-17 < tolwfr= 1.00E-16 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.18052705E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.18052705E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.18052705E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 3.8000000, 3.8000000, ] - [ 3.8000000, 0.0000000, 3.8000000, ] - [ 3.8000000, 3.8000000, 0.0000000, ] lattice_lengths: [ 5.37401, 5.37401, 5.37401, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0974400E+02 convergence: {deltae: 1.230E-13, res2: 4.662E-15, residm: 3.884E-17, diffor: null, } etotal : -2.10389016E+00 entropy : 0.00000000E+00 fermie : 3.17018067E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.18052705E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -1.18052705E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -1.18052705E-04, ] pressure_GPa: 3.4732E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.75811529 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = -0.040753668503342 Compensation charge over fine fft grid = -0.040752553812404 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): 0.32427 -0.07270 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07270 39.82005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.07347 0.00000 0.00000 -0.17930 0.00000 0.00000 0.00000 0.00000 0.00000 0.07347 0.00000 0.00000 -0.17930 0.00000 0.00000 0.00000 0.00000 0.00000 0.07347 0.00000 0.00000 -0.17930 0.00000 0.00000 -0.17930 0.00000 0.00000 25.19942 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17930 0.00000 0.00000 25.19942 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17930 0.00000 0.00000 25.19942 Total pseudopotential strength Dij (eV): 8.82391 -1.97839 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.97839 ********* 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.99910 0.00000 0.00000 -4.87901 0.00000 0.00000 0.00000 0.00000 0.00000 1.99910 0.00000 0.00000 -4.87901 0.00000 0.00000 0.00000 0.00000 0.00000 1.99910 0.00000 0.00000 -4.87901 0.00000 0.00000 -4.87901 0.00000 0.00000 685.71100 0.00000 0.00000 0.00000 0.00000 0.00000 -4.87901 0.00000 0.00000 685.71100 0.00000 0.00000 0.00000 0.00000 0.00000 -4.87901 0.00000 0.00000 685.71100 Augmentation waves occupancies Rhoij: 1.36714 -0.00085 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00085 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.72622 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 0.00000 0.00000 0.72622 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 0.00000 0.00000 0.72622 0.00000 0.00000 -0.00082 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 17.447E-18; max= 38.842E-18 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.600000000000 7.600000000000 7.600000000000 bohr = 4.021746785284 4.021746785284 4.021746785284 angstroms prteigrs : about to open file t64o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.31702 Average Vxc (hartree)= -0.36540 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.01971 0.45895 0.73710 0.73710 occupation numbers for kpt# 1 2.00000 0.00031 0.00000 0.00000 prteigrs : prtvol=0 or 1, do not print more k-points. Fermi (or HOMO) energy (eV) = 8.62650 Average Vxc (eV)= -9.94316 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.53627 12.48874 20.05744 20.05744 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 8.42941163776793E-01 hartree : 4.13568291486615E-03 xc : -1.07483803919571E+00 Ewald energy : -2.71472096493581E+00 psp_core : -9.98358910412380E-02 local_psp : 2.90421627587237E-01 spherical_terms : 6.56004627595776E-01 internal : -2.09589179329808E+00 '-kT*entropy' : -7.99836235196597E-03 total_energy : -2.10389015565005E+00 total_energy_eV : -5.72497626246687E+01 ... --- !EnergyTermsDC iteration_state : {dtset: 1, } comment : '"Double-counting" decomposition of free energy' band_energy : 5.08491542378099E-01 Ewald energy : -2.71472096493581E+00 psp_core : -9.98358910412380E-02 xc_dc : 2.91312931036494E-02 spherical_terms : 1.81042224484595E-01 internal : -2.09589179601070E+00 '-kT*entropy' : -7.99836235196597E-03 total_energy_dc : -2.10389015836267E+00 total_energy_dc_eV : -5.72497626984828E+01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.18052705E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.18052705E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.18052705E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 3.4732E+00 GPa] - sigma(1 1)= -3.47322990E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -3.47322990E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -3.47322990E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 2 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 2, } dimensions: {natom: 1, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 171, } cutoff_energies: {ecut: 10.0, pawecutdg: 15.0, } electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 5.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: GGA: Perdew-Burke-Ernzerhof functional - ixc=11 Citation for XC functional: J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789 R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789 R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789 Unit cell volume ucvol= 1.0974400E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 10.000 => boxcut(ratio)= 1.56862 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 15.000 => boxcut(ratio)= 1.50184 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Al.GGA_PBE-Atompaw3.1-paw.xml - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Al.GGA_PBE-Atompaw3.1-paw.xml - pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Al.GGA_PBE-Atompaw3.1-paw.xml Pseudopotential format is: paw10 basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1 Spheres core radius: rc_sph= 1.90363307 5 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1386 , AA= 0.46377E-03 BB= 0.60291E-02 - mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1381 , AA= 0.46377E-03 BB= 0.60291E-02 - mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1530 , AA= 0.46377E-03 BB= 0.60291E-02 - mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1656 , AA= 0.46377E-03 BB= 0.60291E-02 - mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size=1777 , AA= 0.46377E-03 BB= 0.60291E-02 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = 1.60786206 mmax= 1386 Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 2 Radial grid used for (t)core density is grid 3 Radial grid used for Vloc is grid 4 Radial grid used for pseudo valence density is grid 5 Compensation charge density is not taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 168.750 168.704 ================================================================================ --- !BeginCycle iteration_state: {dtset: 2, } solver: {iscf: 17, nstep: 30, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-03, } ... iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -2.0988611337134 -2.099E+00 2.811E-02 3.841E-02 0.000E+00 0.000E+00 ETOT 2 -2.1040049735371 -5.144E-03 1.181E-06 5.831E-03 0.000E+00 0.000E+00 ETOT 3 -2.1038876514724 1.173E-04 8.068E-08 1.530E-04 0.000E+00 0.000E+00 At SCF step 3 nres2 = 1.53E-04 < tolvrs= 1.00E-03 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.10356079E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.10356079E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.10356079E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 2, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 3.8000000, 3.8000000, ] - [ 3.8000000, 0.0000000, 3.8000000, ] - [ 3.8000000, 3.8000000, 0.0000000, ] lattice_lengths: [ 5.37401, 5.37401, 5.37401, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0974400E+02 convergence: {deltae: 1.173E-04, res2: 1.530E-04, residm: 8.068E-08, diffor: 0.000E+00, } etotal : -2.10388765E+00 entropy : 0.00000000E+00 fermie : 3.17049456E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.10356079E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -1.10356079E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -1.10356079E-04, ] pressure_GPa: 3.2468E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.79746826 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = -0.039796855232924 Compensation charge over fine fft grid = -0.040732441850830 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): 0.32413 -0.07374 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07374 39.83179 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.07346 0.00000 0.00000 -0.18073 0.00000 0.00000 0.00000 0.00000 0.00000 0.07346 0.00000 0.00000 -0.18073 0.00000 0.00000 0.00000 0.00000 0.00000 0.07346 0.00000 0.00000 -0.18073 0.00000 0.00000 -0.18073 0.00000 0.00000 25.24638 0.00000 0.00000 0.00000 0.00000 0.00000 -0.18073 0.00000 0.00000 25.24638 0.00000 0.00000 0.00000 0.00000 0.00000 -0.18073 0.00000 0.00000 25.24638 Total pseudopotential strength Dij (eV): 8.82002 -2.00658 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -2.00658 ********* 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.99892 0.00000 0.00000 -4.91795 0.00000 0.00000 0.00000 0.00000 0.00000 1.99892 0.00000 0.00000 -4.91795 0.00000 0.00000 0.00000 0.00000 0.00000 1.99892 0.00000 0.00000 -4.91795 0.00000 0.00000 -4.91795 0.00000 0.00000 686.98895 0.00000 0.00000 0.00000 0.00000 0.00000 -4.91795 0.00000 0.00000 686.98895 0.00000 0.00000 0.00000 0.00000 0.00000 -4.91795 0.00000 0.00000 686.98895 Augmentation waves occupancies Rhoij: 1.36649 -0.00083 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00083 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.72561 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 0.00000 0.00000 0.72561 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 0.00000 0.00000 0.72561 0.00000 0.00000 -0.00082 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 45.147E-09; max= 80.678E-09 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.600000000000 7.600000000000 7.600000000000 bohr = 4.021746785284 4.021746785284 4.021746785284 angstroms Fermi (or HOMO) energy (hartree) = 0.31705 Average Vxc (hartree)= -0.36529 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.01971 0.45900 0.73724 0.73724 occupation numbers for kpt# 1 2.00000 0.00031 0.00000 0.00000 prteigrs : prtvol=0 or 1, do not print more k-points. Fermi (or HOMO) energy (eV) = 8.62735 Average Vxc (eV)= -9.94013 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.53635 12.49016 20.06126 20.06126 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 2, } comment : Components of total free energy in Hartree kinetic : 8.42828593176727E-01 hartree : 3.86483721720043E-03 xc : -1.07504079827862E+00 Ewald energy : -2.71472096493581E+00 psp_core : -9.98358910412380E-02 local_psp : 2.75683744321726E-01 spherical_terms : 6.53307305655823E-01 internal : -2.11391317388419E+00 '-kT*entropy' : -7.99831412943781E-03 total_energy : -2.12191148801363E+00 total_energy_eV : -5.77401480172826E+01 ... --- !EnergyTermsDC iteration_state : {dtset: 2, } comment : '"Double-counting" decomposition of free energy' band_energy : 5.08539446425383E-01 Ewald energy : -2.71472096493581E+00 psp_core : -9.98358910412380E-02 xc_dc : 2.90132941698966E-02 spherical_terms : 1.81114778038789E-01 internal : -2.09588933734298E+00 '-kT*entropy' : -7.99831412943781E-03 total_energy_dc : -2.10388765147242E+00 total_energy_dc_eV : -5.72496944825298E+01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.10356079E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.10356079E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.10356079E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 3.2468E+00 GPa] - sigma(1 1)= -3.24678740E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -3.24678740E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -3.24678740E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 3 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 3, } dimensions: {natom: 1, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 171, } cutoff_energies: {ecut: 10.0, pawecutdg: 15.0, } electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 5.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: GGA: Perdew-Burke-Ernzerhof functional - ixc=11 Citation for XC functional: J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789 R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789 R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789 Unit cell volume ucvol= 1.0974400E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 10.000 => boxcut(ratio)= 1.83937 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18 ecut(hartree)= 15.000 => boxcut(ratio)= 1.92708 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Al.GGA_PBE-Atompaw3.1-paw.xml - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Al.GGA_PBE-Atompaw3.1-paw.xml - pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Al.GGA_PBE-Atompaw3.1-paw.xml Pseudopotential format is: paw10 basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1 Spheres core radius: rc_sph= 1.90363307 5 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1386 , AA= 0.46377E-03 BB= 0.60291E-02 - mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1381 , AA= 0.46377E-03 BB= 0.60291E-02 - mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1530 , AA= 0.46377E-03 BB= 0.60291E-02 - mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1656 , AA= 0.46377E-03 BB= 0.60291E-02 - mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size=1777 , AA= 0.46377E-03 BB= 0.60291E-02 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = 1.60786206 mmax= 1386 Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 2 Radial grid used for (t)core density is grid 3 Radial grid used for Vloc is grid 4 Radial grid used for pseudo valence density is grid 5 Compensation charge density is not taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 168.750 168.704 ================================================================================ --- !BeginCycle iteration_state: {dtset: 3, } solver: {iscf: 17, nstep: 30, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-05, } ... iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -2.0988703024314 -2.099E+00 2.811E-02 6.638E-02 0.000E+00 0.000E+00 ETOT 2 -2.1040147201757 -5.144E-03 1.181E-06 1.008E-02 0.000E+00 0.000E+00 ETOT 3 -2.1038972193687 1.175E-04 8.095E-08 2.643E-04 0.000E+00 0.000E+00 ETOT 4 -2.1038903478871 6.871E-06 3.811E-09 5.073E-06 0.000E+00 0.000E+00 At SCF step 4 nres2 = 5.07E-06 < tolvrs= 1.00E-05 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.18343044E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.18343044E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.18343044E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 3, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 3.8000000, 3.8000000, ] - [ 3.8000000, 0.0000000, 3.8000000, ] - [ 3.8000000, 3.8000000, 0.0000000, ] lattice_lengths: [ 5.37401, 5.37401, 5.37401, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0974400E+02 convergence: {deltae: 6.871E-06, res2: 5.073E-06, residm: 3.811E-09, diffor: 0.000E+00, } etotal : -2.10389035E+00 entropy : 0.00000000E+00 fermie : 3.17024411E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.18343044E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -1.18343044E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -1.18343044E-04, ] pressure_GPa: 3.4818E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al] cartesian_forces: # hartree/bohr - [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.73329813 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = -0.040150963251462 Compensation charge over fine fft grid = -0.040757371291762 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): 0.32425 -0.07291 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07291 39.82257 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.07346 0.00000 0.00000 -0.17954 0.00000 0.00000 0.00000 0.00000 0.00000 0.07346 0.00000 0.00000 -0.17954 0.00000 0.00000 0.00000 0.00000 0.00000 0.07346 0.00000 0.00000 -0.17954 0.00000 0.00000 -0.17954 0.00000 0.00000 25.20538 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17954 0.00000 0.00000 25.20538 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17954 0.00000 0.00000 25.20538 Total pseudopotential strength Dij (eV): 8.82338 -1.98402 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.98402 ********* 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.99907 0.00000 0.00000 -4.88544 0.00000 0.00000 0.00000 0.00000 0.00000 1.99907 0.00000 0.00000 -4.88544 0.00000 0.00000 0.00000 0.00000 0.00000 1.99907 0.00000 0.00000 -4.88544 0.00000 0.00000 -4.88544 0.00000 0.00000 685.87326 0.00000 0.00000 0.00000 0.00000 0.00000 -4.88544 0.00000 0.00000 685.87326 0.00000 0.00000 0.00000 0.00000 0.00000 -4.88544 0.00000 0.00000 685.87326 Augmentation waves occupancies Rhoij: 1.36726 -0.00085 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00085 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.72619 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 0.00000 0.00000 0.72619 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 0.00000 0.00000 0.72619 0.00000 0.00000 -0.00082 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 24.108E-10; max= 38.106E-10 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 6.2184E-28; max dE/dt= 1.0771E-27; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.600000000000 7.600000000000 7.600000000000 bohr = 4.021746785284 4.021746785284 4.021746785284 angstroms Fermi (or HOMO) energy (hartree) = 0.31702 Average Vxc (hartree)= -0.36539 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.01971 0.45896 0.73712 0.73712 occupation numbers for kpt# 1 2.00000 0.00031 0.00000 0.00000 prteigrs : prtvol=0 or 1, do not print more k-points. Fermi (or HOMO) energy (eV) = 8.62667 Average Vxc (eV)= -9.94273 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.53622 12.48898 20.05796 20.05796 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 3, } comment : Components of total free energy in Hartree kinetic : 8.42924130499510E-01 hartree : 4.11429849275432E-03 xc : -1.07459420466554E+00 Ewald energy : -2.71472096493581E+00 psp_core : -9.98358910412380E-02 local_psp : 2.88682991558786E-01 spherical_terms : 6.55059580234629E-01 internal : -2.09837005985691E+00 '-kT*entropy' : -7.99835599954765E-03 total_energy : -2.10636841585646E+00 total_energy_eV : -5.73171995144502E+01 ... --- !EnergyTermsDC iteration_state : {dtset: 3, } comment : '"Double-counting" decomposition of free energy' band_energy : 5.08504598896074E-01 Ewald energy : -2.71472096493581E+00 psp_core : -9.98358910412380E-02 xc_dc : 2.91016594332973E-02 spherical_terms : 1.81058605760092E-01 internal : -2.09589199188758E+00 '-kT*entropy' : -7.99835599954765E-03 total_energy_dc : -2.10389034788713E+00 total_energy_dc_eV : -5.72497678557057E+01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.18343044E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.18343044E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.18343044E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 3.4818E+00 GPa] - sigma(1 1)= -3.48177197E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -3.48177197E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -3.48177197E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 4 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 4, } dimensions: {natom: 1, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 171, } cutoff_energies: {ecut: 10.0, pawecutdg: 15.0, } electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 5.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: GGA: Perdew-Burke-Ernzerhof functional - ixc=11 Citation for XC functional: J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789 R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789 R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789 Unit cell volume ucvol= 1.0974400E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 10.000 => boxcut(ratio)= 1.83937 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18 ecut(hartree)= 15.000 => boxcut(ratio)= 1.92708 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 168.750 168.704 ================================================================================ --- !BeginCycle iteration_state: {dtset: 4, } solver: {iscf: 17, nstep: 30, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-07, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -2.0988703024314 -2.099E+00 2.811E-02 6.638E-02 ETOT 2 -2.1040147201757 -5.144E-03 1.181E-06 1.008E-02 ETOT 3 -2.1038972193687 1.175E-04 8.095E-08 2.643E-04 ETOT 4 -2.1038903478871 6.871E-06 3.811E-09 5.073E-06 ETOT 5 -2.1038902480482 9.984E-08 7.120E-11 7.076E-09 At SCF step 5 nres2 = 7.08E-09 < tolvrs= 1.00E-07 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.18056272E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.18056272E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.18056272E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 4, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 3.8000000, 3.8000000, ] - [ 3.8000000, 0.0000000, 3.8000000, ] - [ 3.8000000, 3.8000000, 0.0000000, ] lattice_lengths: [ 5.37401, 5.37401, 5.37401, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0974400E+02 convergence: {deltae: 9.984E-08, res2: 7.076E-09, residm: 7.120E-11, diffor: null, } etotal : -2.10389025E+00 entropy : 0.00000000E+00 fermie : 3.17017495E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.18056272E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -1.18056272E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -1.18056272E-04, ] pressure_GPa: 3.4733E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al] cartesian_forces: # hartree/bohr - [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.73334645 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = -0.040878855277103 Compensation charge over fine fft grid = -0.040748434098460 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): 0.32427 -0.07269 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07269 39.81988 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.07347 0.00000 0.00000 -0.17929 0.00000 0.00000 0.00000 0.00000 0.00000 0.07347 0.00000 0.00000 -0.17929 0.00000 0.00000 0.00000 0.00000 0.00000 0.07347 0.00000 0.00000 -0.17929 0.00000 0.00000 -0.17929 0.00000 0.00000 25.19960 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17929 0.00000 0.00000 25.19960 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17929 0.00000 0.00000 25.19960 Total pseudopotential strength Dij (eV): 8.82394 -1.97796 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.97796 ********* 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.99910 0.00000 0.00000 -4.87874 0.00000 0.00000 0.00000 0.00000 0.00000 1.99910 0.00000 0.00000 -4.87874 0.00000 0.00000 0.00000 0.00000 0.00000 1.99910 0.00000 0.00000 -4.87874 0.00000 0.00000 -4.87874 0.00000 0.00000 685.71603 0.00000 0.00000 0.00000 0.00000 0.00000 -4.87874 0.00000 0.00000 685.71603 0.00000 0.00000 0.00000 0.00000 0.00000 -4.87874 0.00000 0.00000 685.71603 Augmentation waves occupancies Rhoij: 1.36716 -0.00085 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00085 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.72622 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 0.00000 0.00000 0.72622 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 0.00000 0.00000 0.72622 0.00000 0.00000 -0.00082 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 27.027E-12; max= 71.203E-12 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 1.0097E-28; max dE/dt= 3.3658E-29; dE/dt below (all hartree) 1 -0.000000000000 0.000000000000 -0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.600000000000 7.600000000000 7.600000000000 bohr = 4.021746785284 4.021746785284 4.021746785284 angstroms prteigrs : about to open file t64o_DS4_EIG Fermi (or HOMO) energy (hartree) = 0.31702 Average Vxc (hartree)= -0.36541 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.01971 0.45895 0.73710 0.73710 occupation numbers for kpt# 1 2.00000 0.00031 0.00000 0.00000 prteigrs : prtvol=0 or 1, do not print more k-points. Fermi (or HOMO) energy (eV) = 8.62648 Average Vxc (eV)= -9.94321 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.53629 12.48873 20.05743 20.05743 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 4, } comment : Components of total free energy in Hartree kinetic : 8.42940844501136E-01 hartree : 4.13541094054037E-03 xc : -1.07490013806272E+00 Ewald energy : -2.71472096493581E+00 psp_core : -9.98358910412380E-02 local_psp : 2.90387970640169E-01 spherical_terms : 6.56179750745117E-01 internal : -2.09581301721281E+00 '-kT*entropy' : -7.99836253146505E-03 total_energy : -2.10381137974427E+00 total_energy_eV : -5.72476190232576E+01 ... --- !EnergyTermsDC iteration_state : {dtset: 4, } comment : '"Double-counting" decomposition of free energy' band_energy : 5.08489626739699E-01 Ewald energy : -2.71472096493581E+00 psp_core : -9.98358910412380E-02 xc_dc : 2.91365687397012E-02 spherical_terms : 1.81038774980885E-01 internal : -2.09589188551676E+00 '-kT*entropy' : -7.99836253146505E-03 total_energy_dc : -2.10389024804823E+00 total_energy_dc_eV : -5.72497651389509E+01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.18056272E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.18056272E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.18056272E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 3.4733E+00 GPa] - sigma(1 1)= -3.47333486E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -3.47333486E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -3.47333486E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 5 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 5, } dimensions: {natom: 1, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 171, } cutoff_energies: {ecut: 10.0, pawecutdg: 15.0, } electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 5.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: GGA: Perdew-Burke-Ernzerhof functional - ixc=11 Citation for XC functional: J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789 R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789 R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789 Unit cell volume ucvol= 1.0974400E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 10.000 => boxcut(ratio)= 2.09149 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20 ecut(hartree)= 15.000 => boxcut(ratio)= 2.13462 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Al.GGA_PBE-Atompaw3.1-paw.xml - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Al.GGA_PBE-Atompaw3.1-paw.xml - pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Al.GGA_PBE-Atompaw3.1-paw.xml Pseudopotential format is: paw10 basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1 Spheres core radius: rc_sph= 1.90363307 5 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1386 , AA= 0.46377E-03 BB= 0.60291E-02 - mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1381 , AA= 0.46377E-03 BB= 0.60291E-02 - mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1530 , AA= 0.46377E-03 BB= 0.60291E-02 - mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1656 , AA= 0.46377E-03 BB= 0.60291E-02 - mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size=1777 , AA= 0.46377E-03 BB= 0.60291E-02 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = 1.60786206 mmax= 1386 Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 2 Radial grid used for (t)core density is grid 3 Radial grid used for Vloc is grid 4 Radial grid used for pseudo valence density is grid 5 Compensation charge density is not taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 168.750 168.704 ================================================================================ --- !BeginCycle iteration_state: {dtset: 5, } solver: {iscf: 17, nstep: 30, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-09, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -2.0988702076414 -2.099E+00 2.811E-02 9.107E-02 ETOT 2 -2.1040146641895 -5.144E-03 1.181E-06 1.383E-02 ETOT 3 -2.1038971322131 1.175E-04 8.097E-08 3.626E-04 ETOT 4 -2.1038902589562 6.873E-06 3.812E-09 6.961E-06 ETOT 5 -2.1038901589097 1.000E-07 7.142E-11 9.710E-09 ETOT 6 -2.1038901583820 5.277E-10 4.703E-13 2.830E-10 At SCF step 6 nres2 = 2.83E-10 < tolvrs= 1.00E-09 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.18059433E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.18059433E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.18059433E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 5, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 3.8000000, 3.8000000, ] - [ 3.8000000, 0.0000000, 3.8000000, ] - [ 3.8000000, 3.8000000, 0.0000000, ] lattice_lengths: [ 5.37401, 5.37401, 5.37401, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0974400E+02 convergence: {deltae: 5.277E-10, res2: 2.830E-10, residm: 4.703E-13, diffor: null, } etotal : -2.10389016E+00 entropy : 0.00000000E+00 fermie : 3.17018101E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.18059433E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -1.18059433E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -1.18059433E-04, ] pressure_GPa: 3.4734E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.75811536 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = -0.040741221716411 Compensation charge over fine fft grid = -0.040752670175887 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): 0.32427 -0.07271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07271 39.82008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.07347 0.00000 0.00000 -0.17930 0.00000 0.00000 0.00000 0.00000 0.00000 0.07347 0.00000 0.00000 -0.17930 0.00000 0.00000 0.00000 0.00000 0.00000 0.07347 0.00000 0.00000 -0.17930 0.00000 0.00000 -0.17930 0.00000 0.00000 25.19945 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17930 0.00000 0.00000 25.19945 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17930 0.00000 0.00000 25.19945 Total pseudopotential strength Dij (eV): 8.82390 -1.97846 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.97846 ********* 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.99910 0.00000 0.00000 -4.87908 0.00000 0.00000 0.00000 0.00000 0.00000 1.99910 0.00000 0.00000 -4.87908 0.00000 0.00000 0.00000 0.00000 0.00000 1.99910 0.00000 0.00000 -4.87908 0.00000 0.00000 -4.87908 0.00000 0.00000 685.71198 0.00000 0.00000 0.00000 0.00000 0.00000 -4.87908 0.00000 0.00000 685.71198 0.00000 0.00000 0.00000 0.00000 0.00000 -4.87908 0.00000 0.00000 685.71198 Augmentation waves occupancies Rhoij: 1.36714 -0.00085 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00085 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.72622 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 0.00000 0.00000 0.72622 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 0.00000 0.00000 0.72622 0.00000 0.00000 -0.00082 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 26.588E-14; max= 47.028E-14 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.600000000000 7.600000000000 7.600000000000 bohr = 4.021746785284 4.021746785284 4.021746785284 angstroms prteigrs : about to open file t64o_DS5_EIG Fermi (or HOMO) energy (hartree) = 0.31702 Average Vxc (hartree)= -0.36540 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.01971 0.45895 0.73710 0.73710 occupation numbers for kpt# 1 2.00000 0.00031 0.00000 0.00000 prteigrs : prtvol=0 or 1, do not print more k-points. Fermi (or HOMO) energy (eV) = 8.62650 Average Vxc (eV)= -9.94315 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.53627 12.48874 20.05744 20.05744 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 5, } comment : Components of total free energy in Hartree kinetic : 8.42941080399812E-01 hartree : 4.13579061443856E-03 xc : -1.07483205167440E+00 Ewald energy : -2.71472096493581E+00 psp_core : -9.98358910412380E-02 local_psp : 2.90419778017988E-01 spherical_terms : 6.55986487412566E-01 internal : -2.09590577120665E+00 '-kT*entropy' : -7.99836234341474E-03 total_energy : -2.10390413355006E+00 total_energy_eV : -5.72501429826714E+01 ... --- !EnergyTermsDC iteration_state : {dtset: 5, } comment : '"Double-counting" decomposition of free energy' band_energy : 5.08491608947555E-01 Ewald energy : -2.71472096493581E+00 psp_core : -9.98358910412380E-02 xc_dc : 2.91308593850441E-02 spherical_terms : 1.81042591605905E-01 internal : -2.09589179603854E+00 '-kT*entropy' : -7.99836234341474E-03 total_energy_dc : -2.10389015838196E+00 total_energy_dc_eV : -5.72497626990077E+01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.18059433E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.18059433E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.18059433E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 3.4734E+00 GPa] - sigma(1 1)= -3.47342785E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -3.47342785E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -3.47342785E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 6 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 6, } dimensions: {natom: 1, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 171, } cutoff_energies: {ecut: 10.0, pawecutdg: 15.0, } electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 5.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: GGA: Perdew-Burke-Ernzerhof functional - ixc=11 Citation for XC functional: J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789 R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789 R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789 Unit cell volume ucvol= 1.0974400E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 10.000 => boxcut(ratio)= 2.09149 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20 ecut(hartree)= 15.000 => boxcut(ratio)= 2.13462 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Al.GGA_PBE-Atompaw3.1-paw.xml - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Al.GGA_PBE-Atompaw3.1-paw.xml - pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Al.GGA_PBE-Atompaw3.1-paw.xml Pseudopotential format is: paw10 basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1 Spheres core radius: rc_sph= 1.90363307 5 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1386 , AA= 0.46377E-03 BB= 0.60291E-02 - mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1381 , AA= 0.46377E-03 BB= 0.60291E-02 - mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1530 , AA= 0.46377E-03 BB= 0.60291E-02 - mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1656 , AA= 0.46377E-03 BB= 0.60291E-02 - mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size=1777 , AA= 0.46377E-03 BB= 0.60291E-02 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = 1.60786206 mmax= 1386 Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 2 Radial grid used for (t)core density is grid 3 Radial grid used for Vloc is grid 4 Radial grid used for pseudo valence density is grid 5 Compensation charge density is not taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 168.750 168.704 ================================================================================ --- !BeginCycle iteration_state: {dtset: 6, } solver: {iscf: 17, nstep: 50, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-10, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -2.0988702076414 -2.099E+00 2.811E-02 9.107E-02 ETOT 2 -2.1040146642635 -5.144E-03 1.181E-06 1.383E-02 ETOT 3 -2.1038971318158 1.175E-04 8.097E-08 3.626E-04 ETOT 4 -2.1038902589204 6.873E-06 3.811E-09 6.961E-06 ETOT 5 -2.1038901589034 1.000E-07 7.121E-11 9.707E-09 ETOT 6 -2.1038901583789 5.245E-10 4.114E-13 2.823E-10 ETOT 7 -2.1038901583656 1.333E-11 4.503E-15 7.927E-12 At SCF step 7 nres2 = 7.93E-12 < tolvrs= 1.00E-10 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.18053234E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.18053234E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.18053234E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 6, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 3.8000000, 3.8000000, ] - [ 3.8000000, 0.0000000, 3.8000000, ] - [ 3.8000000, 3.8000000, 0.0000000, ] lattice_lengths: [ 5.37401, 5.37401, 5.37401, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0974400E+02 convergence: {deltae: 1.333E-11, res2: 7.927E-12, residm: 4.503E-15, diffor: null, } etotal : -2.10389016E+00 entropy : 0.00000000E+00 fermie : 3.17018073E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.18053234E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -1.18053234E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -1.18053234E-04, ] pressure_GPa: 3.4732E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.75811527 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = -0.040748394976956 Compensation charge over fine fft grid = -0.040752570675646 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): 0.32427 -0.07271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07271 39.82006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.07347 0.00000 0.00000 -0.17930 0.00000 0.00000 0.00000 0.00000 0.00000 0.07347 0.00000 0.00000 -0.17930 0.00000 0.00000 0.00000 0.00000 0.00000 0.07347 0.00000 0.00000 -0.17930 0.00000 0.00000 -0.17930 0.00000 0.00000 25.19944 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17930 0.00000 0.00000 25.19944 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17930 0.00000 0.00000 25.19944 Total pseudopotential strength Dij (eV): 8.82391 -1.97842 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.97842 ********* 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.99910 0.00000 0.00000 -4.87904 0.00000 0.00000 0.00000 0.00000 0.00000 1.99910 0.00000 0.00000 -4.87904 0.00000 0.00000 0.00000 0.00000 0.00000 1.99910 0.00000 0.00000 -4.87904 0.00000 0.00000 -4.87904 0.00000 0.00000 685.71153 0.00000 0.00000 0.00000 0.00000 0.00000 -4.87904 0.00000 0.00000 685.71153 0.00000 0.00000 0.00000 0.00000 0.00000 -4.87904 0.00000 0.00000 685.71153 Augmentation waves occupancies Rhoij: 1.36714 -0.00085 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00085 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.72622 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 0.00000 0.00000 0.72622 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 0.00000 0.00000 0.72622 0.00000 0.00000 -0.00082 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 12.824E-16; max= 45.027E-16 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.600000000000 7.600000000000 7.600000000000 bohr = 4.021746785284 4.021746785284 4.021746785284 angstroms prteigrs : about to open file t64o_DS6_EIG Fermi (or HOMO) energy (hartree) = 0.31702 Average Vxc (hartree)= -0.36540 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.01971 0.45895 0.73710 0.73710 occupation numbers for kpt# 1 2.00000 0.00031 0.00000 0.00000 prteigrs : prtvol=0 or 1, do not print more k-points. Fermi (or HOMO) energy (eV) = 8.62650 Average Vxc (eV)= -9.94315 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.53627 12.48874 20.05744 20.05744 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 6, } comment : Components of total free energy in Hartree kinetic : 8.42941135008050E-01 hartree : 4.13569596148230E-03 xc : -1.07483556546609E+00 Ewald energy : -2.71472096493581E+00 psp_core : -9.98358910412380E-02 local_psp : 2.90420564538036E-01 spherical_terms : 6.55997052511191E-01 internal : -2.09589797342438E+00 '-kT*entropy' : -7.99836234839924E-03 total_energy : -2.10389633577278E+00 total_energy_eV : -5.72499307943606E+01 ... --- !EnergyTermsDC iteration_state : {dtset: 6, } comment : '"Double-counting" decomposition of free energy' band_energy : 5.08491545406730E-01 Ewald energy : -2.71472096493581E+00 psp_core : -9.98358910412380E-02 xc_dc : 2.91311339240365E-02 spherical_terms : 1.81042380629120E-01 internal : -2.09589179601716E+00 '-kT*entropy' : -7.99836234839924E-03 total_energy_dc : -2.10389015836556E+00 total_energy_dc_eV : -5.72497626985615E+01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.18053234E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.18053234E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.18053234E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 3.4732E+00 GPa] - sigma(1 1)= -3.47324547E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -3.47324547E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -3.47324547E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 7 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 7, } dimensions: {natom: 1, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 171, } cutoff_energies: {ecut: 10.0, pawecutdg: 15.0, } electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 5.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: GGA: Perdew-Burke-Ernzerhof functional - ixc=11 Citation for XC functional: J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789 R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789 R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789 Unit cell volume ucvol= 1.0974400E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 10.000 => boxcut(ratio)= 2.09149 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20 ecut(hartree)= 15.000 => boxcut(ratio)= 2.13462 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 168.750 168.704 ================================================================================ --- !BeginCycle iteration_state: {dtset: 7, } solver: {iscf: 17, nstep: 50, nline: 4, wfoptalg: 10, } tolerances: {tolvrs: 1.00E-12, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -2.0988702076414 -2.099E+00 2.811E-02 9.107E-02 ETOT 2 -2.1040146642635 -5.144E-03 1.181E-06 1.383E-02 ETOT 3 -2.1038971318158 1.175E-04 8.097E-08 3.626E-04 ETOT 4 -2.1038902589204 6.873E-06 3.811E-09 6.961E-06 ETOT 5 -2.1038901589034 1.000E-07 7.121E-11 9.707E-09 ETOT 6 -2.1038901583789 5.245E-10 4.114E-13 2.823E-10 ETOT 7 -2.1038901583656 1.333E-11 4.503E-15 7.927E-12 ETOT 8 -2.1038901583625 3.102E-12 3.390E-16 1.097E-13 At SCF step 8 nres2 = 1.10E-13 < tolvrs= 1.00E-12 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.18052564E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.18052564E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.18052564E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 7, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 3.8000000, 3.8000000, ] - [ 3.8000000, 0.0000000, 3.8000000, ] - [ 3.8000000, 3.8000000, 0.0000000, ] lattice_lengths: [ 5.37401, 5.37401, 5.37401, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0974400E+02 convergence: {deltae: 3.102E-12, res2: 1.097E-13, residm: 3.390E-16, diffor: null, } etotal : -2.10389016E+00 entropy : 0.00000000E+00 fermie : 3.17018068E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.18052564E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -1.18052564E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -1.18052564E-04, ] pressure_GPa: 3.4732E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.90363 0.75811528 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = -0.040754224801263 Compensation charge over fine fft grid = -0.040752549507209 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): 0.32427 -0.07270 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07270 39.82005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.07347 0.00000 0.00000 -0.17930 0.00000 0.00000 0.00000 0.00000 0.00000 0.07347 0.00000 0.00000 -0.17930 0.00000 0.00000 0.00000 0.00000 0.00000 0.07347 0.00000 0.00000 -0.17930 0.00000 0.00000 -0.17930 0.00000 0.00000 25.19942 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17930 0.00000 0.00000 25.19942 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17930 0.00000 0.00000 25.19942 Total pseudopotential strength Dij (eV): 8.82391 -1.97838 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.97838 ********* 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.99910 0.00000 0.00000 -4.87901 0.00000 0.00000 0.00000 0.00000 0.00000 1.99910 0.00000 0.00000 -4.87901 0.00000 0.00000 0.00000 0.00000 0.00000 1.99910 0.00000 0.00000 -4.87901 0.00000 0.00000 -4.87901 0.00000 0.00000 685.71096 0.00000 0.00000 0.00000 0.00000 0.00000 -4.87901 0.00000 0.00000 685.71096 0.00000 0.00000 0.00000 0.00000 0.00000 -4.87901 0.00000 0.00000 685.71096 Augmentation waves occupancies Rhoij: 1.36714 -0.00085 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00085 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.72622 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 0.00000 0.00000 0.72622 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 0.00000 0.00000 0.72622 0.00000 0.00000 -0.00082 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.690E-17; max= 33.901E-17 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.600000000000 7.600000000000 7.600000000000 bohr = 4.021746785284 4.021746785284 4.021746785284 angstroms prteigrs : about to open file t64o_DS7_EIG Fermi (or HOMO) energy (hartree) = 0.31702 Average Vxc (hartree)= -0.36540 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.01971 0.45895 0.73710 0.73710 occupation numbers for kpt# 1 2.00000 0.00031 0.00000 0.00000 prteigrs : prtvol=0 or 1, do not print more k-points. Fermi (or HOMO) energy (eV) = 8.62650 Average Vxc (eV)= -9.94316 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.53627 12.48874 20.05744 20.05744 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 7, } comment : Components of total free energy in Hartree kinetic : 8.42941165289360E-01 hartree : 4.13568709283420E-03 xc : -1.07483831135988E+00 Ewald energy : -2.71472096493581E+00 psp_core : -9.98358910412380E-02 local_psp : 2.90421624101060E-01 spherical_terms : 6.56005458942974E-01 internal : -2.09589123191070E+00 '-kT*entropy' : -7.99836235264167E-03 total_energy : -2.10388959426334E+00 total_energy_eV : -5.72497473485595E+01 ... --- !EnergyTermsDC iteration_state : {dtset: 7, } comment : '"Double-counting" decomposition of free energy' band_energy : 5.08491549273297E-01 Ewald energy : -2.71472096493581E+00 psp_core : -9.98358910412380E-02 xc_dc : 2.91313042529300E-02 spherical_terms : 1.81042206441003E-01 internal : -2.09589179600982E+00 '-kT*entropy' : -7.99836235264167E-03 total_energy_dc : -2.10389015836246E+00 total_energy_dc_eV : -5.72497626984771E+01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.18052564E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.18052564E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.18052564E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 3.4732E+00 GPa] - sigma(1 1)= -3.47322575E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -3.47322575E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -3.47322575E+00 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- accuracy1 0 accuracy2 1 accuracy3 2 accuracy4 3 accuracy5 4 accuracy6 5 accuracy7 6 acell 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 Bohr amu 2.69815390E+01 boxcutmin1 2.00000000E+00 boxcutmin2 1.50000000E+00 boxcutmin3 1.80000000E+00 boxcutmin4 1.80000000E+00 boxcutmin5 2.00000000E+00 boxcutmin6 2.00000000E+00 boxcutmin7 2.00000000E+00 bxctmindg1 2.00000000E+00 bxctmindg2 1.50000000E+00 bxctmindg3 1.80000000E+00 bxctmindg4 1.80000000E+00 bxctmindg5 2.00000000E+00 bxctmindg6 2.00000000E+00 bxctmindg7 2.00000000E+00 ecut 1.00000000E+01 Hartree enunit 2 etotal1 -2.1038901584E+00 etotal2 -2.1038876515E+00 etotal3 -2.1038903479E+00 etotal4 -2.1038902480E+00 etotal5 -2.1038901584E+00 etotal6 -2.1038901584E+00 etotal7 -2.1038901584E+00 fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart5 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart6 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart7 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 - fftalg 312 ixc 11 jdtset 1 2 3 4 5 6 7 kpt 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 kptnrm 4.00000000E+00 kptopt 0 P mkmem 2 natom 1 nband 4 ndtset 7 ngfft1 16 16 16 ngfft2 12 12 12 ngfft3 15 15 15 ngfft4 15 15 15 ngfft5 16 16 16 ngfft6 16 16 16 ngfft7 16 16 16 ngfftdg1 20 20 20 ngfftdg2 15 15 15 ngfftdg3 18 18 18 ngfftdg4 18 18 18 ngfftdg5 20 20 20 ngfftdg6 20 20 20 ngfftdg7 20 20 20 nkpt 2 npulayit1 7 npulayit2 4 npulayit3 7 npulayit4 7 npulayit5 7 npulayit6 15 npulayit7 15 nstep1 30 nstep2 30 nstep3 30 nstep4 30 nstep5 30 nstep6 50 nstep7 50 nsym 24 ntypat 1 occ1 2.000000 0.000313 0.000000 0.000000 2.000033 1.333051 0.000145 0.000000 occ2 2.000000 0.000312 0.000000 0.000000 2.000032 1.333052 0.000145 0.000000 occ3 2.000000 0.000313 0.000000 0.000000 2.000033 1.333051 0.000145 0.000000 occ4 2.000000 0.000313 0.000000 0.000000 2.000033 1.333051 0.000145 0.000000 occ5 2.000000 0.000313 0.000000 0.000000 2.000033 1.333051 0.000145 0.000000 occ6 2.000000 0.000313 0.000000 0.000000 2.000033 1.333051 0.000145 0.000000 occ7 2.000000 0.000313 0.000000 0.000000 2.000033 1.333051 0.000145 0.000000 occopt 4 optforces1 2 optforces2 1 optforces3 1 optforces4 2 optforces5 2 optforces6 2 optforces7 2 pawecutdg 1.50000000E+01 Hartree pawmixdg1 0 pawmixdg2 0 pawmixdg3 0 pawmixdg4 0 pawmixdg5 0 pawmixdg6 1 pawmixdg7 1 pawnhatxc1 1 pawnhatxc2 0 pawnhatxc3 1 pawnhatxc4 1 pawnhatxc5 1 pawnhatxc6 1 pawnhatxc7 1 pawovlp1 5.0000000000E+00 pawovlp2 1.0000000000E+01 pawovlp3 7.0000000000E+00 pawovlp4 7.0000000000E+00 pawovlp5 5.0000000000E+00 pawovlp6 5.0000000000E+00 pawovlp7 5.0000000000E+00 pawxcdev1 1 pawxcdev2 1 pawxcdev3 1 pawxcdev4 1 pawxcdev5 1 pawxcdev6 2 pawxcdev7 2 prtden1 1 prtden2 0 prtden3 0 prtden4 1 prtden5 1 prtden6 1 prtden7 1 prteig1 1 prteig2 0 prteig3 0 prteig4 1 prteig5 1 prteig6 1 prteig7 1 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 spgroup 216 strten1 -1.1805270468E-04 -1.1805270468E-04 -1.1805270468E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten2 -1.1035607909E-04 -1.1035607909E-04 -1.1035607909E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten3 -1.1834304389E-04 -1.1834304389E-04 -1.1834304389E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten4 -1.1805627205E-04 -1.1805627205E-04 -1.1805627205E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten5 -1.1805943299E-04 -1.1805943299E-04 -1.1805943299E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten6 -1.1805323405E-04 -1.1805323405E-04 -1.1805323405E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten7 -1.1805256372E-04 -1.1805256372E-04 -1.1805256372E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symrel 1 0 0 0 1 0 0 0 1 0 1 -1 1 0 -1 0 0 -1 -1 0 0 -1 0 1 -1 1 0 0 -1 1 0 -1 0 1 -1 0 -1 0 1 -1 0 0 -1 1 0 0 -1 0 0 -1 1 1 -1 0 0 -1 1 1 -1 0 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0 1 0 -1 0 1 -1 0 0 -1 1 -1 0 0 -1 0 0 -1 1 -1 0 0 -1 1 0 -1 0 1 0 1 0 1 0 0 0 0 1 0 0 1 0 1 0 1 0 0 1 0 0 0 0 1 0 1 0 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0 -1 0 1 -1 1 0 -1 0 0 0 0 -1 0 1 -1 1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 -1 0 0 -1 1 0 -1 0 0 -1 0 1 -1 0 0 -1 1 -1 1 0 -1 0 0 -1 0 1 tolmxf1 5.00000000E-05 tolmxf2 1.00000000E-03 tolmxf3 5.00000000E-04 tolmxf4 1.00000000E-04 tolmxf5 5.00000000E-05 tolmxf6 1.00000000E-06 tolmxf7 1.00000000E-06 tolvrs1 0.00000000E+00 tolvrs2 1.00000000E-03 tolvrs3 1.00000000E-05 tolvrs4 1.00000000E-07 tolvrs5 1.00000000E-09 tolvrs6 1.00000000E-10 tolvrs7 1.00000000E-12 tolwfr1 1.00000000E-16 tolwfr2 0.00000000E+00 tolwfr3 0.00000000E+00 tolwfr4 0.00000000E+00 tolwfr5 0.00000000E+00 tolwfr6 0.00000000E+00 tolwfr7 0.00000000E+00 tsmear 5.00000000E-02 Hartree typat 1 useylm 1 wtk 0.25000 0.75000 znucl 13.00000 ================================================================================ The spacegroup number, the magnetic point group, and/or the number of symmetries have changed between the initial recognition based on the input file and a postprocessing based on the final acell, rprim, and xred. More details in the log file. - Timing analysis has been suppressed with timopt=0 ================================================================================ Suggested references for the acknowledgment of ABINIT usage. The users of ABINIT have little formal obligations with respect to the ABINIT group (those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt). However, it is common practice in the scientific literature, to acknowledge the efforts of people that have made the research possible. In this spirit, please find below suggested citations of work written by ABINIT developers, corresponding to implementations inside of ABINIT that you have used in the present run. Note also that it will be of great value to readers of publications presenting these results, to read papers enabling them to understand the theoretical formalism and details of the ABINIT implementation. For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments. - - [1] Implementation of the Projector Augmented-Wave Method in the ABINIT code. - M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008). - Comment: PAW calculations. Strong suggestion to cite this paper. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008 - - [2] The Abinit project: Impact, environment and recent developments. - Computer Phys. Comm. 248, 107042 (2020). - X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval, - G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier, - J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet, - W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins, - H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon, - S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig - Comment: the fifth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020 - - [3] ABINIT: Overview, and focus on selected capabilities - J. Chem. Phys. 152, 124102 (2020). - A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval, - G.Brunin, D.Caliste, M.Cote, - J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, F.Jollet, G. Jomard, - A.Martin, - H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes, - S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze. - Comment: a global overview of ABINIT, with focus on selected capabilities . - Note that a version of this paper, that is not formatted for J. Chem. Phys - is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020 - - [4] Recent developments in the ABINIT software package. - Computer Phys. Comm. 205, 106 (2016). - X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt, - C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval - D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro, - B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi, - Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux, - A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins, - M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese, - A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent, - M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor, - B.Xu, A.Zhou, J.W.Zwanziger. - Comment: the fourth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016 - - And optionally: - - [5] ABINIT: First-principles approach of materials and nanosystem properties. - Computer Phys. Comm. 180, 2582-2615 (2009). - X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, - D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi - S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, - M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, - M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger - Comment: the third generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009 - - Proc. 0 individual time (sec): cpu= 4.3 wall= 4.5 ================================================================================ Calculation completed. .Delivered 5 WARNINGs and 8 COMMENTs to log file. +Overall time at end (sec) : cpu= 4.3 wall= 4.5